Structure of PDB 2jh5 Chain D Binding Site BS04

Receptor Information
>2jh5 Chain D (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPS
VLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGP
FVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
Ligand information
Ligand ID895
InChIInChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
InChIKeyACEFOQMQINFMRW-DYCFVMESSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C\c3ccc(s3)Cl
ACDLabs 10.04Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)cc3
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)C=Cc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl
FormulaC17 H22 Cl N3 O5 S2
Name2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE
ChEMBLCHEMBL220050
DrugBankDB07278
ZINC
PDB chain2jh5 Chain D Residue 1249 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jh5 Sulfonamide-Related Conformational Effects and Their Importance in Structure-Based Design.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H57 Y60A W60D L99 D189 A190 C191 E192 V213 W215 G216 G219 C220 G226 F227
Binding residue
(residue number reindexed from 1)		H43 Y47 W50 L96 D191 A192 C193 E194 V217 W219 G220 G222 C223 G230 F231
Annotation score1
Binding affinityMOAD: Ki=367nM
PDBbind-CN: -logKd/Ki=6.44,Ki=367nM
BindingDB: Ki=367nM
Enzymatic activity
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2jh5, PDBe:2jh5, PDBj:2jh5
PDBsum2jh5
PubMed17336062
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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